2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile

C22H34FNSi — CID 18984143

IUPAC2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile
SMILESCCCCCCCC1CC[Si](C)(CCc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C22H34FNSi/c1-3-4-5-6-7-8-19-11-14-25(2,15-12-19)16-13-20-9-10-21(18-24)22(23)17-20/h9-10,17,19H,3-8,11-16H2,1-2H3
InChIKeyACMXLVPWWPPZKD-UHFFFAOYSA-N
MW359.61 g/mol
LogP7.09
Rot. Bonds9

About 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile

2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile (PubChem CID 18984143) has the molecular formula C22H34FNSi and a molecular weight of 359.61 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile
PubChem CID18984143
Molecular FormulaC22H34FNSi
Molecular Weight359.61 g/mol
Exact Mass359.24
IUPAC Name2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile
SMILESCCCCCCCC1CC[Si](C)(CCc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C22H34FNSi/c1-3-4-5-6-7-8-19-11-14-25(2,15-12-19)16-13-20-9-10-21(18-24)22(23)17-20/h9-10,17,19H,3-8,11-16H2,1-2H3
InChIKeyACMXLVPWWPPZKD-UHFFFAOYSA-N
XLogP7.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.61
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile (CID 18984143) is 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile is CCCCCCCC1CC[Si](C)(CCc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile?
The InChIKey is ACMXLVPWWPPZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNSi/c1-3-4-5-6-7-8-19-11-14-25(2,15-12-19)16-13-20-9-10-21(18-24)22(23)17-20/h9-10,17,19H,3-8,11-16H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile?
2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile has a molecular weight of 359.61 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 18984143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).